4-(2-nitrophenoxy)-N-propylpyrimidin-2-amine

C13H14N4O3 — CID 80875415

IUPAC4-(2-nitrophenoxy)-N-propylpyrimidin-2-amine
SMILESCCCNc1nccc(Oc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H14N4O3/c1-2-8-14-13-15-9-7-12(16-13)20-11-6-4-3-5-10(11)17(18)19/h3-7,9H,2,8H2,1H3,(H,14,15,16)
InChIKeyTXVQXWPCSPPJHE-UHFFFAOYSA-N
MW274.28 g/mol
LogP3.00
Rot. Bonds6

About 4-(2-nitrophenoxy)-N-propylpyrimidin-2-amine

4-(2-nitrophenoxy)-N-propylpyrimidin-2-amine (PubChem CID 80875415) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4-(2-nitrophenoxy)-N-propylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-nitrophenoxy)-N-propylpyrimidin-2-amine
PubChem CID80875415
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name4-(2-nitrophenoxy)-N-propylpyrimidin-2-amine
SMILESCCCNc1nccc(Oc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H14N4O3/c1-2-8-14-13-15-9-7-12(16-13)20-11-6-4-3-5-10(11)17(18)19/h3-7,9H,2,8H2,1H3,(H,14,15,16)
InChIKeyTXVQXWPCSPPJHE-UHFFFAOYSA-N
XLogP3.00
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-methyl-5-nitrophenoxy)-N-propylpyrimidin-2-amine
CID 80878871
6-(2-nitrophenoxy)-N-propylpyrimidin-4-amine
CID 80875228
N-ethyl-6-(2-nitrophenoxy)pyridin-2-amine
CID 80875324
4-(3-chloro-2-fluorophenoxy)-N-propylpyrimidin-2-amine
CID 116691319
4-(2-ethoxyphenoxy)-N-ethylpyrimidin-2-amine
CID 80864811
4-(4-methylphenoxy)-N-propylpyrimidin-2-amine
CID 80862544
4-(2-bromo-4-methylphenoxy)-N-propylpyrimidin-2-amine
CID 80860263
4-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-2-amine
CID 103111788
4-(2-bromo-4-chlorophenoxy)-N-propylpyrimidin-2-amine
CID 80881715
[4-(4-methyl-2-nitrophenoxy)pyrimidin-2-yl]hydrazine
CID 80920014
4-(3-chloro-4-nitrophenoxy)-N-ethylpyrimidin-2-amine
CID 80873261
4-(3-iodophenoxy)-N-propylpyrimidin-2-amine
CID 80881871

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitrophenoxy)-N-propylpyrimidin-2-amine?
The IUPAC name of 4-(2-nitrophenoxy)-N-propylpyrimidin-2-amine (CID 80875415) is 4-(2-nitrophenoxy)-N-propylpyrimidin-2-amine.
What is the SMILES notation for 4-(2-nitrophenoxy)-N-propylpyrimidin-2-amine?
The canonical SMILES for 4-(2-nitrophenoxy)-N-propylpyrimidin-2-amine is CCCNc1nccc(Oc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 4-(2-nitrophenoxy)-N-propylpyrimidin-2-amine?
The InChIKey is TXVQXWPCSPPJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-2-8-14-13-15-9-7-12(16-13)20-11-6-4-3-5-10(11)17(18)19/h3-7,9H,2,8H2,1H3,(H,14,15,16).
What are the key properties of 4-(2-nitrophenoxy)-N-propylpyrimidin-2-amine?
4-(2-nitrophenoxy)-N-propylpyrimidin-2-amine has a molecular weight of 274.28 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrophenoxy)-N-propylpyrimidin-2-amine is sourced from PubChem (CID 80875415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).